Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 08:00:53 UTC |
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Update Date | 2016-11-09 01:21:32 UTC |
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Accession Number | CHEM036635 |
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Identification |
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Common Name | DG(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/0:0) |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(2S)-1-Hydroxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoic acid | Generator |
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Chemical Formula | C41H66O5 |
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Average Molecular Mass | 638.974 g/mol |
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Monoisotopic Mass | 638.491 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2S)-1-hydroxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate |
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Traditional Name | (2S)-1-hydroxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate |
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SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)OC[C@]([H])(CO)OC(=O)CCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC |
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InChI Identifier | InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27-28,30,39,42H,3-10,15-16,20,23,26,29,31-38H2,1-2H3/b13-11+,14-12+,19-17+,21-18+,24-22+,27-25+,30-28+/t39-/m0/s1 |
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InChI Key | BMJLMYAYQSJGQQ-BJJVXJHJSA-N |
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Chemical Taxonomy |
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Classification | Not classified |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1098005000-3e03af98ec1997c15a33 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p9-1093210000-bdf568d241834d1411f6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02u9-1091130000-b0aad9241b6aae527b16 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0kdr-0096003000-30bbaa67a33084e8a391 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-1093000000-cc6f2abe0d3b8fce40f4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kdi-3092000000-c105f36afb5e7c6f6561 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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